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Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption.

Sun, Mengtao LU ; Chen, Jianing and Xu, Hongxing LU (2008) In Journal of Chemical Physics 128(6).
Abstract
The one-photon absorption (OPA) properties of donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D)-type 2,1,3-benzothiadiazoles (BTD) were studied with two dimensional (2D) site and three dimensional (3D) cube representations. The 2D site representation reveals the electron-hole coherence on electronic state transitions from the ground state. The 3D representation shows the orientation of transition dipole moment with transition density, and the charge redistribution on the excited states with charge difference density. In this paper, we further developed the 2D site and 3D cube representations to investigate the two-photon absorption (TPA) properties of D-pi-A-pi-D-type BTD on electronic transitions between excited states. With the new... (More)
The one-photon absorption (OPA) properties of donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D)-type 2,1,3-benzothiadiazoles (BTD) were studied with two dimensional (2D) site and three dimensional (3D) cube representations. The 2D site representation reveals the electron-hole coherence on electronic state transitions from the ground state. The 3D representation shows the orientation of transition dipole moment with transition density, and the charge redistribution on the excited states with charge difference density. In this paper, we further developed the 2D site and 3D cube representations to investigate the two-photon absorption (TPA) properties of D-pi-A-pi-D-type BTD on electronic transitions between excited states. With the new developed 2D site and 3D cube representations, the orientation of transition dipole moment, the charge redistribution, and the electron-hole coherence for TPA of D-pi-A-pi-D-type BTD on electronic state transitions between excited states were visualized, which promote deeper understanding to the optical and electronic properties for OPA and TPA. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
128
issue
6
publisher
American Institute of Physics
external identifiers
  • pmid:18282027
  • wos:000253238200009
  • scopus:39349106200
ISSN
0021-9606
DOI
10.1063/1.2829407
language
English
LU publication?
yes
id
a22d9003-394d-4c27-9e4a-91dc5e4b2353 (old id 1041799)
date added to LUP
2008-03-26 09:22:52
date last changed
2017-07-30 03:40:22
@article{a22d9003-394d-4c27-9e4a-91dc5e4b2353,
  abstract     = {The one-photon absorption (OPA) properties of donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D)-type 2,1,3-benzothiadiazoles (BTD) were studied with two dimensional (2D) site and three dimensional (3D) cube representations. The 2D site representation reveals the electron-hole coherence on electronic state transitions from the ground state. The 3D representation shows the orientation of transition dipole moment with transition density, and the charge redistribution on the excited states with charge difference density. In this paper, we further developed the 2D site and 3D cube representations to investigate the two-photon absorption (TPA) properties of D-pi-A-pi-D-type BTD on electronic transitions between excited states. With the new developed 2D site and 3D cube representations, the orientation of transition dipole moment, the charge redistribution, and the electron-hole coherence for TPA of D-pi-A-pi-D-type BTD on electronic state transitions between excited states were visualized, which promote deeper understanding to the optical and electronic properties for OPA and TPA.},
  articleno    = {064106},
  author       = {Sun, Mengtao and Chen, Jianing and Xu, Hongxing},
  issn         = {0021-9606},
  language     = {eng},
  number       = {6},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption.},
  url          = {http://dx.doi.org/10.1063/1.2829407},
  volume       = {128},
  year         = {2008},
}